(5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C15H22N2O4S — CID 97420156

IUPAC(5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3CN(C)CCO[C@@H]3C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-16-7-8-21-15-11-17(10-12(15)9-16)22(18,19)14-5-3-13(20-2)4-6-14/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m0/s1
InChIKeyZRWPKHREEWJDHR-SWLSCSKDSA-N
MW326.42 g/mol
LogP0.65
Rot. Bonds3

About (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420156) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420156
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name(5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H]3CN(C)CCO[C@@H]3C2)cc1
InChIInChI=1S/C15H22N2O4S/c1-16-7-8-21-15-11-17(10-12(15)9-16)22(18,19)14-5-3-13(20-2)4-6-14/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m0/s1
InChIKeyZRWPKHREEWJDHR-SWLSCSKDSA-N
XLogP0.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420156) is (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COc1ccc(S(=O)(=O)N2C[C@@H]3CN(C)CCO[C@@H]3C2)cc1.
What is the InChIKey of (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is ZRWPKHREEWJDHR-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-16-7-8-21-15-11-17(10-12(15)9-16)22(18,19)14-5-3-13(20-2)4-6-14/h3-6,12,15H,7-11H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 326.42 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-(4-methoxyphenyl)sulfonyl-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).